Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51773
Common Name:	Epsilon-caprolactam
Systematic Name:	azepan-2-one
RefMet Name:	Epsilon-caprolactam
Synonyms:	2-ketohexamethyleneimine; 2-oxohexamethylenimine; 6-caprolactam; Kaprolaktam; aminocaproic lactam; caprolactam; epsilon-caprolactam; hexahydro-2H-azepin-2-one [PubChem Synonyms]
Exact Mass:	113.0841 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H11NO
InChIKey:	JBKVHLHDHHXQEQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactams [C0000160]
ClassyFire subclass:	Caprolactams [C0000163]
ClassyFire direct parent:	Caprolactams [C0000163]
Massbank MS spectra:	View MS spectra
SMILES:	C1CCC(=O)NCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7768
CHEBI ID:	28579
HMDB ID:	HMDB0062769
KEGG ID:	C06593
BMRB ID:	bmse000372
MetaCyc ID:	CPD-883
Plant Metabolite Hub(Pmhub):	MS000007312

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y